3-(2-amino-4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 856489
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: OC(=O)CCc1c(NCCCN2CCc3c2cccc3)nc(nc1C)N
• InChI: InChI=1S/C19H25N5O2/c1-13-15(7-8-17(25)26)18(23-19(20)22-13)21-10-4-11-24-12-9-14-5-2-3-6-16(14)24/h2-3,5-6H,4,7-12H2,1H3,(H,25,26)(H3,20,21,22,23)
• InChIKey: FSLXFRNBBULKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{[3-(2,3-dihydroindol-1-yl)propyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.93867
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.019668993
• LogD (pH = 7.4): -0.06360781
• Log P: 0.009302409
• 摩尔折射率: 105.0687 cm^3
• 极化性: 37.759754 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.05
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 8